N-[(3,5-dimethoxyphenyl)methyl]-1-{2-[(3-fluorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carboxamide

• ChemBase编号: 325434
• 分子式: C30H30FN3O5
• 平均质量: 531.5747032
• 单一同位素质量: 531.2169493
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2cc(cc(c2)OC)OC)CCC1)Cc1cc(F)ccc1
• Canonical SMILES: COc1cc(CNC(=O)C2CCCN(C2)c2cccc3c2C(=O)N(C3=O)Cc2cccc(c2)F)cc(c1)OC
• InChI: InChI=1S/C30H30FN3O5/c1-38-23-13-20(14-24(15-23)39-2)16-32-28(35)21-7-5-11-33(18-21)26-10-4-9-25-27(26)30(37)34(29(25)36)17-19-6-3-8-22(31)12-19/h3-4,6,8-10,12-15,21H,5,7,11,16-18H2,1-2H3,(H,32,35)
• InChIKey: CEGKXWIUHFXIEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethoxyphenyl)methyl]-1-{2-[(3-fluorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-[(3,5-dimethoxyphenyl)methyl]-1-{2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl}piperidine-3-carboxamide
• 别名: N-(3,5-dimethoxybenzyl)-1-[2-(3-fluorobenzyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.901318
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9471617
• LogD (pH = 7.4): 3.9471996
• Log P: 3.9472
• 摩尔折射率: 145.9549 cm^3
• 极化性: 54.398758 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.5
• LOG S: -6.7
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6